2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid

C20H13NO4S — CID 123285808

IUPAC2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid
SMILESO=C(O)c1cc(N=S)ccc1C1=C2C=CCC=C2Oc2cc(O)ccc21
InChIInChI=1S/C20H13NO4S/c22-12-6-8-15-18(10-12)25-17-4-2-1-3-14(17)19(15)13-7-5-11(21-26)9-16(13)20(23)24/h1,3-10,22H,2H2,(H,23,24)
InChIKeyYAVDTACEVLENBS-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.49
Rot. Bonds3

About 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid

2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid (PubChem CID 123285808) has the molecular formula C20H13NO4S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid.

Molecular Properties

Compound Name2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid
PubChem CID123285808
Molecular FormulaC20H13NO4S
Molecular Weight363.39 g/mol
Exact Mass363.06
IUPAC Name2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid
SMILESO=C(O)c1cc(N=S)ccc1C1=C2C=CCC=C2Oc2cc(O)ccc21
InChIInChI=1S/C20H13NO4S/c22-12-6-8-15-18(10-12)25-17-4-2-1-3-14(17)19(15)13-7-5-11(21-26)9-16(13)20(23)24/h1,3-10,22H,2H2,(H,23,24)
InChIKeyYAVDTACEVLENBS-UHFFFAOYSA-N
XLogP4.49
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid
CID 126748251
2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 91343902
2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid
CID 58613129
4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716859
2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid
CID 58445900
2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid
CID 140905031
2-(3-hydroxy-6-methylidenexanthen-9-yl)-4-methylbenzoic acid
CID 164982909
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
CID 132551994
2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid
CID 126598703
5-hydroxy-2-iodosylbenzoic acid
CID 23357998
2-(2,3-dihydroxyphenyl)-4-hydroxybenzoic acid
CID 141273895

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid?
The IUPAC name of 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid (CID 123285808) is 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid.
What is the SMILES notation for 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid?
The canonical SMILES for 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid is O=C(O)c1cc(N=S)ccc1C1=C2C=CCC=C2Oc2cc(O)ccc21.
What is the InChIKey of 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid?
The InChIKey is YAVDTACEVLENBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4S/c22-12-6-8-15-18(10-12)25-17-4-2-1-3-14(17)19(15)13-7-5-11(21-26)9-16(13)20(23)24/h1,3-10,22H,2H2,(H,23,24).
What are the key properties of 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid?
2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid has a molecular weight of 363.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid is sourced from PubChem (CID 123285808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).